2-hydroxy-N-[2-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-5-propan-2-ylbenzamide

C15H20N4O2S — CID 99812483

IUPAC2-hydroxy-N-[2-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-5-propan-2-ylbenzamide
SMILESCc1n[nH]c(=S)n1CCNC(=O)c1cc(C(C)C)ccc1O
InChIInChI=1S/C15H20N4O2S/c1-9(2)11-4-5-13(20)12(8-11)14(21)16-6-7-19-10(3)17-18-15(19)22/h4-5,8-9,20H,6-7H2,1-3H3,(H,16,21)(H,18,22)
InChIKeyRXQYSMXGUWOXBV-UHFFFAOYSA-N
MW320.42 g/mol
LogP2.51
Rot. Bonds5

About 2-hydroxy-N-[2-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-5-propan-2-ylbenzamide

2-hydroxy-N-[2-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-5-propan-2-ylbenzamide (PubChem CID 99812483) has the molecular formula C15H20N4O2S and a molecular weight of 320.42 g/mol. Its IUPAC name is 2-hydroxy-N-[2-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-5-propan-2-ylbenzamide.

Molecular Properties

Compound Name2-hydroxy-N-[2-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-5-propan-2-ylbenzamide
PubChem CID99812483
Molecular FormulaC15H20N4O2S
Molecular Weight320.42 g/mol
Exact Mass320.13
IUPAC Name2-hydroxy-N-[2-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-5-propan-2-ylbenzamide
SMILESCc1n[nH]c(=S)n1CCNC(=O)c1cc(C(C)C)ccc1O
InChIInChI=1S/C15H20N4O2S/c1-9(2)11-4-5-13(20)12(8-11)14(21)16-6-7-19-10(3)17-18-15(19)22/h4-5,8-9,20H,6-7H2,1-3H3,(H,16,21)(H,18,22)
InChIKeyRXQYSMXGUWOXBV-UHFFFAOYSA-N
XLogP2.51
TPSA82.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.42
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-N-[2-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-5-propan-2-ylbenzamide?
The IUPAC name of 2-hydroxy-N-[2-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-5-propan-2-ylbenzamide (CID 99812483) is 2-hydroxy-N-[2-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-5-propan-2-ylbenzamide.
What is the SMILES notation for 2-hydroxy-N-[2-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-5-propan-2-ylbenzamide?
The canonical SMILES for 2-hydroxy-N-[2-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-5-propan-2-ylbenzamide is Cc1n[nH]c(=S)n1CCNC(=O)c1cc(C(C)C)ccc1O.
What is the InChIKey of 2-hydroxy-N-[2-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-5-propan-2-ylbenzamide?
The InChIKey is RXQYSMXGUWOXBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O2S/c1-9(2)11-4-5-13(20)12(8-11)14(21)16-6-7-19-10(3)17-18-15(19)22/h4-5,8-9,20H,6-7H2,1-3H3,(H,16,21)(H,18,22).
What are the key properties of 2-hydroxy-N-[2-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-5-propan-2-ylbenzamide?
2-hydroxy-N-[2-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-5-propan-2-ylbenzamide has a molecular weight of 320.42 g/mol, XLogP of 2.51, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-N-[2-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-5-propan-2-ylbenzamide is sourced from PubChem (CID 99812483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).